Compound Detail
CHEMBL2179403
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CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
Basic Information
| ChEMBL ID | CHEMBL2179403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWTKNAKNIMXMRA-JJGWWSOQSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1494.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.6
EC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 2 CHEMBL4163 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Toll-like receptor 2 CHEMBL4163 | Ki | 7.6 | 7.32 | 25.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 2 | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction o... | 23098072 |
| Toll-like receptor 2 | Ki | = | 25.0 | nM | 7.6 | Displacement of Eu-DTPA from human TLR2 expressed in HEK293 cells after 1 hr | 23098072 |
| Toll-like receptor 2 | Ki | = | 91.0 | nM | 7.04 | Displacement of Eu-DTPA from human TLR2 expressed in SU.86.86 cells after 1 hr | 23098072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23098072 | 10.1021/jm301002f | Toll-like receptor 2 | 5 |
| 23098072 | 10.1021/jm301002f | Mus musculus | 4 |
Data from ChEMBL 36 via Core Engine